7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

C32H53NO5 — CID 23615053

About 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane

7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 23615053) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• PubChem CID: 23615053
• Molecular Formula: C32H53NO5
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.39
• IUPAC Name: 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane
• SMILES: CCCCCCCCC1COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(CC)(CC)C2)O1
• InChI: InChI=1S/C32H53NO5/c1-7-10-11-12-13-14-15-28-22-36-32(37-28)23-30(5,6)33(31(8-2,9-3)24-32)38-25(4)26-16-18-27(19-17-26)34-20-29-21-35-29/h16-19,25,28-29H,7-15,20-24H2,1-6H3
• InChIKey: NALOXNJJUVDPDQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The IUPAC name of 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane (CID 23615053) is 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The canonical SMILES for 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is CCCCCCCCC1COC2(CC(C)(C)N(OC(C)c3ccc(OCC4CO4)cc3)C(CC)(CC)C2)O1.

What is the InChIKey of 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

The InChIKey is NALOXNJJUVDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-7-10-11-12-13-14-15-28-22-36-32(37-28)23-30(5,6)33(31(8-2,9-3)24-32)38-25(4)26-16-18-27(19-17-26)34-20-29-21-35-29/h16-19,25,28-29H,7-15,20-24H2,1-6H3.

What are the key properties of 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane?

7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 531.78 g/mol, XLogP of 7.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-diethyl-9,9-dimethyl-3-octyl-8-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 23615053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).